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Compound Detail

CHEMBL3408277

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C[C@H](c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408277
Phase Preclinical
Structure Type MOL
InChI Key HULWHZOGNQAZMZ-MRXNPFEDSA-N
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
3.17
ALogP
7
HBA
1
HBD
86.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29F2N3O5
MW 501.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.3 8.1733 5.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.28 7.28 53.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.75 6.04 180.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 351.07 ng.hr.mL-1 Mus musculus
Fu 0.15 - Mus musculus
Fu 0.23 - Canis lupus familiaris
Fu 0.17 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5.0 nM 8.3 In Vitro Enzyme Inhibition Assay: Compounds in 100% DMSO were added to assay pla... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6.0 nM 8.22 Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 10.0 nM 8.0 Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibitio... 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 53.0 nM 7.28 Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 180.0 nM 6.75 Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1200.0 nM 5.92 Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 4700.0 nM 5.33 Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt p... 25514658

Literature References

PubMed DOI Target Context # Activities
25514658 10.1021/jm501629p Plasma 3
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25514658 10.1021/jm501629p No relevant target 1
25514658 10.1021/jm501629p Hepatocyte 1
25514658 10.1021/jm501629p ADMET 1
25514658 10.1021/jm501629p Mus musculus 1

Data from ChEMBL 36 via Core Engine